Spectrum VF-NPL-QEHF005642 for DAH-3-Keto-4-en

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C19H20O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-6,8-12,14H,7,13,15-16H2/b14-8+
C19H20O
264.15141526
O=C(C=CCCC=1C=CC=CC1)CCC=2C=CC=CC2
UDNMYDZHPMNIEQ-RIYZIHGNSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C2_356_p05_G02_POS_QEHF_1696.raw
12
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.202803285977263
0.7164111770812714
282.1852416992188
[M+NH4]+
16.845532929415388 ppm
-0.00475356078123923 Da